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Parke SM, Narreto MAB, Hupf E, et al. Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study. Inorg Chem. 2018;57(13):7536-7549doi: 10.1021/acs.inorgchem.8b00149.
Parke, S. M., Narreto, M. A. B., Hupf, E., McDonald, R., Ferguson, M. J., Hegmann, F. A., & Rivard, E. (2018). Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study. Inorganic chemistry, 57(13), 7536-7549. https://doi.org/10.1021/acs.inorgchem.8b00149
Parke, Sarah M, et al. "Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study." Inorganic chemistry vol. 57,13 (2018): 7536-7549. doi: https://doi.org/10.1021/acs.inorgchem.8b00149
Parke SM, Narreto MAB, Hupf E, McDonald R, Ferguson MJ, Hegmann FA, Rivard E. Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study. Inorg Chem. 2018 Jul 02;57(13):7536-7549. doi: 10.1021/acs.inorgchem.8b00149. Epub 2018 Mar 19. PMID: 29553730.
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Inorg Chem. 2018 Jul 02;57(13):7536-7549. doi: 10.1021/acs.inorgchem.8b00149. Epub 2018 Mar 19.

Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study.

Inorganic chemistry

Sarah M Parke, Mary A B Narreto, Emanuel Hupf, Robert McDonald, Michael J Ferguson, Frank A Hegmann, Eric Rivard

Affiliations

  1. Department of Chemistry , University of Alberta , 11227 Saskatchewan Drive , Edmonton , Alberta T6G 2G2 , Canada.
  2. Department of Physics , University of Alberta , Edmonton , Alberta T6G 2E1 , Canada.

PMID: 29553730 DOI: 10.1021/acs.inorgchem.8b00149

Abstract

A series of bismuth heterocycles, termed bismoles, were synthesized via the efficient metallacycle transfer (Bi/Zr exchange) involving readily accessible zirconacycles. The luminescence properties of three structurally distinct bismoles were explored in detail via time-integrated and time-resolved photoluminescence spectroscopy using ultrafast laser excitation. Moreover, time-dependent density functional theory computations were used to interpret the nature of fluorescence versus phosphorescence in these bismuth-containing heterocycles and to guide the future preparation of luminescent materials containing heavy inorganic elements. Specifically, orbital character at bismuth within excited states is an important factor for achieving enhanced spin-orbit coupling and to promote phosphorescence. The low aromaticity of the bismole rings was demonstrated by formation of a CuCl π-complex, and the nature of the alkene-CuCl interaction was probed by real-space bonding indicators derived from Atoms-In-Molecules, the Electron Localizability Indicator, and the Non-Covalent Interaction index; such tools are of great value in interpreting nonstandard bonding environments within inorganic compounds.

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